1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid

C12H21N5O2 — CID 114133017

IUPAC1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
SMILESCCN(CCNCCn1cc(C(=O)O)nn1)C1CC1
InChIInChI=1S/C12H21N5O2/c1-2-16(10-3-4-10)7-5-13-6-8-17-9-11(12(18)19)14-15-17/h9-10,13H,2-8H2,1H3,(H,18,19)
InChIKeyDYGVXRUCMZDPIT-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.05
Rot. Bonds9

About 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid

1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 114133017) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
PubChem CID114133017
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
SMILESCCN(CCNCCn1cc(C(=O)O)nn1)C1CC1
InChIInChI=1S/C12H21N5O2/c1-2-16(10-3-4-10)7-5-13-6-8-17-9-11(12(18)19)14-15-17/h9-10,13H,2-8H2,1H3,(H,18,19)
InChIKeyDYGVXRUCMZDPIT-UHFFFAOYSA-N
XLogP0.05
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 21766412
1-Octyltriazole-4-carboxylic acid
CID 62060247
1-Hexyltriazole-4-carboxylic acid
CID 62060578
1-Decyltriazole-4-carboxylic acid
CID 62223096
1-[(2R)-2-acetamido-2-boronoethyl]triazole-4-carboxylic acid
CID 122180392
1-(3-{[(tert-butoxy)carbonyl]amino}propyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 42648113
1-(pyrrolidin-3-yl)-1H-1,2,3-triazole-4-carboxylic acid hydrochloride
CID 19005967
1-ethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 20750680
1-(2-(((tert-butoxy)carbonyl)amino)ethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 54775396
1-(2-Methylpropyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62060248
1-(cyclopropylmethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62061065
1-cyclopropyl-1H-1,2,3-triazole-4-carboxylic acid
CID 66591655

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid (CID 114133017) is 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid is CCN(CCNCCn1cc(C(=O)O)nn1)C1CC1.
What is the InChIKey of 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is DYGVXRUCMZDPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-2-16(10-3-4-10)7-5-13-6-8-17-9-11(12(18)19)14-15-17/h9-10,13H,2-8H2,1H3,(H,18,19).
What are the key properties of 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid?
1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 0.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 114133017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).